About 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 66636790) has the molecular formula C22H26N4O3
and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one |
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| PubChem CID | 66636790 |
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| Molecular Formula | C22H26N4O3 |
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| Molecular Weight | 394.48 g/mol |
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| Exact Mass | 394.20 |
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| IUPAC Name | 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one |
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| SMILES | CCN(CC)Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(CN4CCOC4=O)cc32)c1 |
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| InChI | InChI=1S/C22H26N4O3/c1-3-25(4-2)13-16-9-17(23-12-16)11-19-18-10-15(5-6-20(18)24-21(19)27)14-26-7-8-29-22(26)28/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,24,27)/b19-11- |
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| InChIKey | GMUXYIRJWZVNSH-ODLFYWEKSA-N |
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| XLogP | 3.30 |
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| TPSA | 77.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 394.48 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 66636790) is 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is CCN(CC)Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(CN4CCOC4=O)cc32)c1.
What is the InChIKey of 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is GMUXYIRJWZVNSH-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-25(4-2)13-16-9-17(23-12-16)11-19-18-10-15(5-6-20(18)24-21(19)27)14-26-7-8-29-22(26)28/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,24,27)/b19-11-.
What are the key properties of 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 394.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-3-[[4-(diethylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 66636790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).